3-({[3-(trifluoromethoxy)phenyl]methyl}sulfanyl)propanoic acid

• ChemBase ID: 123629
• Molecular Formular: C11H11F3O3S
• Molecular Mass: 280.2634496
• Monoisotopic Mass: 280.03809987
• SMILES: C(Oc1cc(CSCCC(=O)O)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)CCSCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C11H11F3O3S/c12-11(13,14)17-9-3-1-2-8(6-9)7-18-5-4-10(15)16/h1-3,6H,4-5,7H2,(H,15,16)
• InChIKey: LQMFWYFFYDXVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(trifluoromethoxy)phenyl]methyl}sulfanyl)propanoic acid
• IUPAC Traditional name: 3-({[3-(trifluoromethoxy)phenyl]methyl}sulfanyl)propanoic acid
• Synonyms: 3-((3-(trifluoromethoxy)benzyl)thio)propanoic acid

Database IDs

• PubChem SID: 162217982
• PubChem CID: 45493060

CALCULATED PROPERTIES

• Acid pKa: 4.01412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3906744
• LogD (pH = 7.4): 0.73568934
• Log P: 3.8866043
• Molar Refractivity: 57.457 cm^3
• Polarizability: 23.241913 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true